trans-(1S,2R)-1-[[5-(3,4-difluoro-5-hydroxyphenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid

C21H17F2NO5S2 — CID 59692925

IUPACtrans-(1S,2R)-1-[[5-(3,4-difluoro-5-hydroxyphenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid
SMILESC[C@]1(c2ccccc2)C[C@@]1(NS(=O)(=O)c1ccc(-c2cc(O)c(F)c(F)c2)s1)C(=O)O
InChIInChI=1S/C21H17F2NO5S2/c1-20(13-5-3-2-4-6-13)11-21(20,19(26)27)24-31(28,29)17-8-7-16(30-17)12-9-14(22)18(23)15(25)10-12/h2-10,24-25H,11H2,1H3,(H,26,27)/t20-,21-/m1/s1
InChIKeyXSXCGWSGTDVIIQ-NHCUHLMSSA-N
MW465.50 g/mol
LogP3.86
Rot. Bonds6

About trans-(1S,2R)-1-[[5-(3,4-difluoro-5-hydroxyphenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid

trans-(1S,2R)-1-[[5-(3,4-difluoro-5-hydroxyphenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 59692925) has the molecular formula C21H17F2NO5S2 and a molecular weight of 465.50 g/mol. Its IUPAC name is trans-(1S,2R)-1-[[5-(3,4-difluoro-5-hydroxyphenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-1-[[5-(3,4-difluoro-5-hydroxyphenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid
PubChem CID59692925
Molecular FormulaC21H17F2NO5S2
Molecular Weight465.50 g/mol
Exact Mass465.05
IUPAC Nametrans-(1S,2R)-1-[[5-(3,4-difluoro-5-hydroxyphenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid
SMILESC[C@]1(c2ccccc2)C[C@@]1(NS(=O)(=O)c1ccc(-c2cc(O)c(F)c(F)c2)s1)C(=O)O
InChIInChI=1S/C21H17F2NO5S2/c1-20(13-5-3-2-4-6-13)11-21(20,19(26)27)24-31(28,29)17-8-7-16(30-17)12-9-14(22)18(23)15(25)10-12/h2-10,24-25H,11H2,1H3,(H,26,27)/t20-,21-/m1/s1
InChIKeyXSXCGWSGTDVIIQ-NHCUHLMSSA-N
XLogP3.86
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-1-[[5-(3,4-difluoro-5-hydroxyphenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-1-[[5-(3,4-difluoro-5-hydroxyphenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid (CID 59692925) is trans-(1S,2R)-1-[[5-(3,4-difluoro-5-hydroxyphenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-1-[[5-(3,4-difluoro-5-hydroxyphenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-1-[[5-(3,4-difluoro-5-hydroxyphenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid is C[C@]1(c2ccccc2)C[C@@]1(NS(=O)(=O)c1ccc(-c2cc(O)c(F)c(F)c2)s1)C(=O)O.
What is the InChIKey of trans-(1S,2R)-1-[[5-(3,4-difluoro-5-hydroxyphenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid?
The InChIKey is XSXCGWSGTDVIIQ-NHCUHLMSSA-N. The full InChI is InChI=1S/C21H17F2NO5S2/c1-20(13-5-3-2-4-6-13)11-21(20,19(26)27)24-31(28,29)17-8-7-16(30-17)12-9-14(22)18(23)15(25)10-12/h2-10,24-25H,11H2,1H3,(H,26,27)/t20-,21-/m1/s1.
What are the key properties of trans-(1S,2R)-1-[[5-(3,4-difluoro-5-hydroxyphenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid?
trans-(1S,2R)-1-[[5-(3,4-difluoro-5-hydroxyphenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid has a molecular weight of 465.50 g/mol, XLogP of 3.86, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-1-[[5-(3,4-difluoro-5-hydroxyphenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 59692925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).